product_name stringlengths 43 43 | product_smiles stringlengths 23 83 | heavy_atoms int64 21 21 | r1_hashisy stringlengths 18 18 |
|---|---|---|---|
"8736B43DD46C52A0_77405B06C73BF13D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCC3)C(F)F" | 21 | "7D146594C2DA1C1D" |
"E60C28D2060FB666_682848F2A6C54EB8_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=CC(=C3)C" | 21 | "7D146594C2DA1C1D" |
"BB18192343715B4A_C6DFCE4A0B7A81BC_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CCCNC3)N" | 21 | "7D146594C2DA1C1D" |
"524140C11130DA2B_0D284E2CF4749867_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCOCC=C" | 21 | "7D146594C2DA1C1D" |
"71B5936E177347AF_62CEE4A4133E42C2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3COC(C)(C)O3" | 21 | "7D146594C2DA1C1D" |
"F60DFFB54B613F8C_86BCB6F112C1CF33_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CNCCN3" | 21 | "7D146594C2DA1C1D" |
"1EBADB5C227CD62D_89FFA50408883E74_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](C(=C3)C)C" | 21 | "7D146594C2DA1C1D" |
"559DCE441BB6FE21_198824428063A142_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCC4CC34" | 21 | "7D146594C2DA1C1D" |
"C1D5614C84327917_EB793B6A84CBF5FC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCN[S](N)(=O)=O" | 21 | "7D146594C2DA1C1D" |
"346B1B7CE9AA4FBD_B96F82D2838E03E7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=N[N]3C" | 21 | "7D146594C2DA1C1D" |
"347683E997CA3205_DEB66DF1A1090F3B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC34CCOC4" | 21 | "7D146594C2DA1C1D" |
"E5439ED0317F26C6_6517D60380CCCB09_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CCCC)CC" | 21 | "7D146594C2DA1C1D" |
"C001EFB424465F02_22E00905318F84AB_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC[C@@H]3C[C@H]3C4CC4" | 21 | "7D146594C2DA1C1D" |
"5E45483F4926FFD1_B4132D8424EE77DA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CC=C3)F" | 21 | "7D146594C2DA1C1D" |
"7AC0250C5CFD6132_4EAD62E18FB5283A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C(C)N=CS3" | 21 | "7D146594C2DA1C1D" |
"0CB9B6507E551CA5_44003699E4C2D503_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"2594E89D379CEB4F_FE4170F455218175_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(F)(F)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"691CAFCD209DACC7_5E13626095084C0B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC4CCC3C4" | 21 | "7D146594C2DA1C1D" |
"FC6DE4EB8AF335F3_A7D230EF4B993553_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(NCCNC3)C" | 21 | "7D146594C2DA1C1D" |
"D54658829DCAFB97_F6F573012A97C804_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(COC)C(C)C" | 21 | "7D146594C2DA1C1D" |
"57F9ABE177A1A065_A34C99FEE670EF33_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3=COC=C3" | 21 | "7D146594C2DA1C1D" |
"3B45E4B924A9DA7D_134CF14238CE2C0B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCOCC3" | 21 | "7D146594C2DA1C1D" |
"133EB6EAD972297E_C8020248DE0E9AA0_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CC=C3)S" | 21 | "7D146594C2DA1C1D" |
"43A51BCFC5454DA7_7C69CBEE70D49962_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCCCC3" | 21 | "7D146594C2DA1C1D" |
"91944BEA2B2C85A0_B2181D16CDE38E15_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3CCCCN3" | 21 | "7D146594C2DA1C1D" |
"0BE53FDDDB13D3D2_507713FE5D836692_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=C3)F" | 21 | "7D146594C2DA1C1D" |
"DC27D6BAD8DDB91D_98420781AFD64266_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCCCC" | 21 | "7D146594C2DA1C1D" |
"61B90EFA08DA7759_B85FB8F680C386CE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCNCC3" | 21 | "7D146594C2DA1C1D" |
"B00EFB3AB44BDE70_5F1C80D0A4EFEF4E_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=CC(=C3)O" | 21 | "7D146594C2DA1C1D" |
"8C7F497814FAB432_ABA6771D25228778_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCCC3=O" | 21 | "7D146594C2DA1C1D" |
"18DA5868301C541E_B5B98F437EC931E3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CCC(CC3)N4" | 21 | "7D146594C2DA1C1D" |
"49E614A0F657F0F5_F03893F61CC475B7_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OCC)OCC" | 21 | "7D146594C2DA1C1D" |
"49FAF2A91A5625C9_B28923B0B034E4D3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CN(C)C(C3)=O" | 21 | "7D146594C2DA1C1D" |
"78BC44C2911AB877_823851D7017CE851_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=N[N](C=C3C)C" | 21 | "7D146594C2DA1C1D" |
"39D62C62FC156C5F_25DB111B49B1E842_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@H](OC)CN3" | 21 | "7D146594C2DA1C1D" |
"C5A4FE91BF79CD6B_BF301439152D9396_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CC(CN)(C3)C4" | 21 | "7D146594C2DA1C1D" |
"A8F2CF3DA04D7179_8586AD7F49B18F47_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCOC3CCOC3" | 21 | "7D146594C2DA1C1D" |
"E99AB25E133AF93B_ADECC50D452E4A1C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](CC)N=N3" | 21 | "7D146594C2DA1C1D" |
"74238D30FC2F1F16_BAC670914A3F388F_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(CN)S3" | 21 | "7D146594C2DA1C1D" |
"15522A3B47922197_538718DB9AD36CD3_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC3(C)C)CN" | 21 | "7D146594C2DA1C1D" |
"895E97EE108FC2AA_43E3CF745E1A8033_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[CH]=[C]3CC[CH2]CC3" | 21 | "7D146594C2DA1C1D" |
"4C7DA575D7849600_AE235A0E9B2DADF4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=C3)I" | 21 | "7D146594C2DA1C1D" |
"BB18192343715B4A_75E315EA4838C1FA_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCCNC3" | 21 | "7D146594C2DA1C1D" |
"2D5AA42CDE6AB0F7_AA483AD560BD99A6_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(N)C3=NC=C[NH]3" | 21 | "7D146594C2DA1C1D" |
"844BC0994CFC03CC_DF7F5AA1A2169908_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(C)N=C3" | 21 | "7D146594C2DA1C1D" |
"0D30D771F376B2F8_2C0F79EC7AAED5E3_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CNCCCN3" | 21 | "7D146594C2DA1C1D" |
"A75ED0D9A90E840E_4C5AD81C502BDC17_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NON=C3CC" | 21 | "7D146594C2DA1C1D" |
"5092E09F13E6802F_75F2F58F6EB72C59_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCCC3=O" | 21 | "7D146594C2DA1C1D" |
"923B65F5C5216120_2E81B7EA99E018D2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CCN(CC3)C4" | 21 | "7D146594C2DA1C1D" |
"B10966FEF492D2B8_42EDD3D991844FF1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCNC(NC)=O" | 21 | "7D146594C2DA1C1D" |
"2DEFD5F1D29C858E_DEF5CF661B4F431E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(CC=C)CCC3" | 21 | "7D146594C2DA1C1D" |
"18F8B542A2D2AD89_D60FC452D1B50A45_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3CC[C@H]3C(O)=O" | 21 | "7D146594C2DA1C1D" |
"0C3257609945008F_A83168158B2FBA00_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CN)C(F)(F)F" | 21 | "7D146594C2DA1C1D" |
"DD696092AD89104B_39F12FC3DEE87474_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CC3(C)C" | 21 | "7D146594C2DA1C1D" |
"4C45C4485E08AE5B_0E1410E51DBD8433_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)N=C(S3)Cl" | 21 | "7D146594C2DA1C1D" |
"D38C9A365CF5751A_11B927246FA8325E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCOC3CCC3" | 21 | "7D146594C2DA1C1D" |
"C911D3FC52B51CF1_2D5DBFCC51E1F239_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C(C)C)COC3" | 21 | "7D146594C2DA1C1D" |
"91F84253CD8AEFD5_BFBC495C4100DCD1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CC4CCCC34" | 21 | "7D146594C2DA1C1D" |
"668624FC87D9978B_0F3A9A04DA5FD9BF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[NH]N=C3CC" | 21 | "7D146594C2DA1C1D" |
"EEEE358DABAE58BD_A5C3A0FE3FF61A68_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(C)CCCCO3" | 21 | "7D146594C2DA1C1D" |
"3A6BE6BC0C5F7271_10B644E5D691E613_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[NH]C(=N3)CC" | 21 | "7D146594C2DA1C1D" |
"883FCDBBF0E82CEE_03F5EE4E02EF2668_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C[N]3CC" | 21 | "7D146594C2DA1C1D" |
"A8562EA49ED38D7F_CB3F89AECEDE9C4C_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NOC(=C3)CC" | 21 | "7D146594C2DA1C1D" |
"DBB7F8AC808C183B_F5BE928EF19854AE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=NC=C3)Br" | 21 | "7D146594C2DA1C1D" |
"0829E2FE9AF50CB7_36EB6E1F02094C8A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCC(C)(C)C" | 21 | "7D146594C2DA1C1D" |
"B5283674E7BD3A22_179B118BFFC5BED2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(OC)(OC)OC" | 21 | "7D146594C2DA1C1D" |
"2ED826E05BEF917E_9F2CA0F1AFE7F29A_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(OC)CCNC3" | 21 | "7D146594C2DA1C1D" |
"AC7B69FFED922DF7_F32CA888E0B79830_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC(=CC=C3)I" | 21 | "7D146594C2DA1C1D" |
"DC48E732CF5C3F90_2E730A433DF90DBA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CC=C(C#N)O3" | 21 | "7D146594C2DA1C1D" |
"AB250B46B5F165FA_254D8DAD513F2EC1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=NN=C(C)C=C3" | 21 | "7D146594C2DA1C1D" |
"8D15951D22B628F9_E2BEE0664955C521_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CCC(CN3)C4" | 21 | "7D146594C2DA1C1D" |
"EC47EDD0FA1E3D0E_FBBD1CE09E0D877D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)C=N[N]3C" | 21 | "7D146594C2DA1C1D" |
"CBFCF26108B9450D_3C39F8D3303494AA_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=C[N]3C" | 21 | "7D146594C2DA1C1D" |
"7EA4E9974A3949FF_EEC51CEF4A3F372D_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C(C)C=CS3" | 21 | "7D146594C2DA1C1D" |
"9334BFE20BC24C2F_DE047051DFF6D284_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C)[N](N=N3)C" | 21 | "7D146594C2DA1C1D" |
"6910E79D4AE6256C_99997BA561CBE28E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(C)(C)C)CN" | 21 | "7D146594C2DA1C1D" |
"439508AA81A64DAD_DEDC2BF0CB5A8549_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3CCCC3(C)C" | 21 | "7D146594C2DA1C1D" |
"7DC606251500417D_695C3AB84B5F783A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@H]3C[C@H](N)CCC3" | 21 | "7D146594C2DA1C1D" |
"FD2C2841D883800A_EFC7B3B70E9BAAC1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCCCCCN" | 21 | "7D146594C2DA1C1D" |
"F0C8CD8157EF78A2_B203FFC046A25867_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(F)(F)C(F)F" | 21 | "7D146594C2DA1C1D" |
"4AAFE49E0E080092_1C062D4ACDA95C3A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@@]34[C@@H](C3)CCCN4" | 21 | "7D146594C2DA1C1D" |
"EFADFC8F2C81F083_CC207F89D3FC7A4B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC34CCC3CCN4" | 21 | "7D146594C2DA1C1D" |
"B41874E123EF0AEE_FC63F624DAFCFB96_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCCC3CCCC3" | 21 | "7D146594C2DA1C1D" |
"F155E08B1F7F0B6C_8FE0E88B30365CFE_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC[N]3C=NC=N3" | 21 | "7D146594C2DA1C1D" |
"E0681D9C7BCD822F_B2F6DCF2CB53D07B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC(CC(C)C)N" | 21 | "7D146594C2DA1C1D" |
"6833B2F54725D6A6_9D0D788DCD61EBDC_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OC[C@H]3CC[C@@H](CN)O3" | 21 | "7D146594C2DA1C1D" |
"5ADD2FA615EB2F4A_43C638D71CCAF474_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C[N](C)N=C3I" | 21 | "7D146594C2DA1C1D" |
"520F93B4DD3190D1_04593BC7A5998A3B_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CN=C(C)S3" | 21 | "7D146594C2DA1C1D" |
"137D9A660EDAB1F2_0046DF2D1737DC56_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC[C@H]3NCCC3" | 21 | "7D146594C2DA1C1D" |
"61B90EFA08DA7759_AC4F93DB8282D584_6031_DP" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCNCC3" | 21 | "7D146594C2DA1C1D" |
"F482427269E1C753_34DC7645A7F763E4_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC[C@@H]3NCCC3" | 21 | "7D146594C2DA1C1D" |
"5A44D28AFA5C2F7A_C11CCAA6746A3736_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(C(OCC)=O)N" | 21 | "7D146594C2DA1C1D" |
"29F739AE5031E7B4_B0DCAF7913FF31F1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(N)C=NC=C3" | 21 | "7D146594C2DA1C1D" |
"32CFF8FC536FB6F4_8F0C7255640C0A7E_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCN3CCC(C)C3" | 21 | "7D146594C2DA1C1D" |
"1516A2EB26666D1A_E5B03A0D456170DF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=CN=C(C=C3)Cl" | 21 | "7D146594C2DA1C1D" |
"B22710EFB5CD6BE5_1FC0C99A6835CFF1_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3(N)CCOCC3" | 21 | "7D146594C2DA1C1D" |
"DE298E8709102817_D14FEFEF0DEF65B2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC(CC)C(C)(F)F" | 21 | "7D146594C2DA1C1D" |
"F3AB887C7425E375_5BADDCED9246D5D2_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=C[N](C)C=N3" | 21 | "7D146594C2DA1C1D" |
"80E575C77078DB3E_14C1E092FF47D21A_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCC3=C(C=CC=N3)F" | 21 | "7D146594C2DA1C1D" |
"15978EBF1B677E10_F9A06FA62B227DEF_6031_UN" | "NC1=CC2=C(C=C1)C(=C[NH]2)C(=O)OCCC3=CC=C(Br)S3" | 21 | "7D146594C2DA1C1D" |
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